ethyl 3-bromo-4H-furo[3,2-b]pyrrole-5-carboxylate

• ChemBase ID: 289897
• Molecular Formular: C9H8BrNO3
• Molecular Mass: 258.06872
• Monoisotopic Mass: 256.96875512
• SMILES: O=C(c1cc2occ(Br)c2[nH]1)OCC
• Canonical SMILES: CCOC(=O)c1cc2c([nH]1)c(co2)Br
• InChI: InChI=1S/C9H8BrNO3/c1-2-13-9(12)6-3-7-8(11-6)5(10)4-14-7/h3-4,11H,2H2,1H3
• InChIKey: BRCYQLJSKNOAFL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 3-bromo-4H-furo[3,2-b]pyrrole-5-carboxylate
• IUPAC Traditional name: ethyl 3-bromo-4H-furo[3,2-b]pyrrole-5-carboxylate
• Synonyms: Ethyl 3-bromo-4H-furo[3,2-b]pyrrole-5-carboxylate

Database IDs

• CAS Number: 332099-50-0
• PubChem SID: 180675428
• PubChem CID: 59648581

CALCULATED PROPERTIES

• Acid pKa: 9.258431
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.2906268
• LogD (pH = 7.4): 2.2854545
• Log P: 2.290693
• Molar Refractivity: 53.8096 cm^3
• Polarizability: 21.591522 Å^3
• Polar Surface Area: 55.23 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%